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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:50:47 UTC

Update Date

2022-11-23 22:29:16 UTC

HMDB ID

HMDB0254510

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Metenolone Acetate

Description

Metenolone Acetate, also known as primobolan, belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Based on a literature review a small amount of articles have been published on Metenolone Acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Metenolone acetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Metenolone Acetate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1533004241521572D          

 25 28  0  0  0  0            999 V2000
    1.2751   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -0.3186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220   -1.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 12 24  1  0  0  0  0
  8 25  1  0  0  0  0
M  END

HMDB0254510
     RDKit          3D
metenolone acetate
 57 60  0  0  0  0  0  0  0  0999 V2000
    5.9051   -1.8344    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938   -0.7903   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7052    0.2379   -0.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451   -0.8766   -0.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    0.1043   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380   -0.3951   -2.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567    0.5395   -2.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877    1.1586   -1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368    1.0360   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875    2.3843   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808    2.1012    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083    0.9080    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700    0.7175    0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9621   -0.4575    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1975   -0.6374    0.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843   -1.3142   -0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544   -1.3130   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211   -2.2283   -1.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321   -0.3843    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589   -0.9041    1.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145   -0.0162    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053   -1.0978    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209   -0.4000    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207    0.6349   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234    1.7536    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8791   -1.8902   -0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3941   -2.8209    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784   -1.5524    1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986    0.9863   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200   -0.2334   -3.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579   -1.4473   -2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449    0.0616   -2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063    1.3259   -3.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    2.2702   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539    0.8062   -1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156    3.0527   -0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693    2.8064    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729    2.9646    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342    2.0125    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872    1.1097   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3390    0.5496    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9761    1.6284    0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5899   -1.9749   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631   -3.0247   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850   -1.7227   -2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176   -2.7358   -2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595    0.0079    2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8190   -1.6379    2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437   -1.3580    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494    0.5038    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017   -1.8051    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174   -1.6292   -0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999   -0.0115    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725   -1.2222    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470    1.8509    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191    2.7109    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812    1.4922    0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24  5  1  0
 24  8  1  0
 21  9  1  0
 19 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
M  END

  Mrv1533004241521572D          

 25 28  0  0  0  0            999 V2000
    1.2751   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -0.3186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220   -1.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 12 24  1  0  0  0  0
  8 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254510

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1CCC2C3CCC4CC(=O)C=C(C)C4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O3/c1-13-11-16(24)12-15-5-6-17-18-7-8-20(25-14(2)23)21(18,3)10-9-19(17)22(13,15)4/h11,15,17-20H,5-10,12H2,1-4H3

> <INCHI_KEY>
PGAUJQOPTMSERF-UHFFFAOYSA-N

> <FORMULA>
C22H32O3

> <MOLECULAR_WEIGHT>
344.495

> <EXACT_MASS>
344.23514489

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.19090186180338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-3-en-14-yl acetate

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
4.093567804333333

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.727066113018908

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
98.12989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-3-en-14-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254510
     RDKit          3D
metenolone acetate
 57 60  0  0  0  0  0  0  0  0999 V2000
    5.9051   -1.8344    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938   -0.7903   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7052    0.2379   -0.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451   -0.8766   -0.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    0.1043   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380   -0.3951   -2.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567    0.5395   -2.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877    1.1586   -1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368    1.0360   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875    2.3843   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808    2.1012    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083    0.9080    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700    0.7175    0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9621   -0.4575    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1975   -0.6374    0.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843   -1.3142   -0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544   -1.3130   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211   -2.2283   -1.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321   -0.3843    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589   -0.9041    1.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145   -0.0162    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053   -1.0978    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209   -0.4000    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207    0.6349   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234    1.7536    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8791   -1.8902   -0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3941   -2.8209    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784   -1.5524    1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986    0.9863   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200   -0.2334   -3.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579   -1.4473   -2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449    0.0616   -2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063    1.3259   -3.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    2.2702   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539    0.8062   -1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156    3.0527   -0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693    2.8064    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729    2.9646    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342    2.0125    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872    1.1097   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3390    0.5496    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9761    1.6284    0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5899   -1.9749   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631   -3.0247   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850   -1.7227   -2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176   -2.7358   -2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595    0.0079    2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8190   -1.6379    2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437   -1.3580    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494    0.5038    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017   -1.8051    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174   -1.6292   -0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999   -0.0115    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725   -1.2222    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470    1.8509    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191    2.7109    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812    1.4922    0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24  5  1  0
 24  8  1  0
 21  9  1  0
 19 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       2.380  -0.953   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.698  -4.392   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.882  -1.600   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.407  -1.811   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.353  -0.595   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.988  -3.237   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    2    9   25                                             
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   19   24                                             
CONECT   13   12   14   17                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15    7                                                       
CONECT   17   13   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   12   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   12                                                            
CONECT   25    8                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0254526
HETATM    1  C1  UNL     1       5.543   0.041   2.414  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.942  -0.168   1.071  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.644  -0.658   0.151  1.00  0.00           O  
HETATM    4  O2  UNL     1       3.629   0.154   0.778  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.131  -0.069  -0.504  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.697   1.252  -1.101  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.726   0.755  -2.152  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.951  -0.388  -1.555  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.454  -0.107  -1.232  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.832   1.334  -1.593  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.287   1.609  -1.209  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.355   1.484   0.294  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.700   2.006   0.728  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.723   1.269  -0.060  1.00  0.00           C  
HETATM   15  O3  UNL     1      -5.704   1.890  -0.534  1.00  0.00           O  
HETATM   16  C13 UNL     1      -4.499  -0.167  -0.227  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.360  -0.751   0.062  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.253  -2.202  -0.148  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.201  -0.002   0.584  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.297  -0.114   2.114  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.882  -0.474   0.155  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.175   0.017   1.134  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.353  -0.901   0.898  1.00  0.00           C  
HETATM   24  C21 UNL     1       1.842  -0.906  -0.493  1.00  0.00           C  
HETATM   25  C22 UNL     1       2.342  -2.336  -0.779  1.00  0.00           C  
HETATM   26  H1  UNL     1       6.602   0.356   2.290  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.548  -0.888   3.026  1.00  0.00           H  
HETATM   28  H3  UNL     1       5.038   0.864   2.973  1.00  0.00           H  
HETATM   29  H4  UNL     1       3.893  -0.499  -1.157  1.00  0.00           H  
HETATM   30  H5  UNL     1       3.544   1.754  -1.607  1.00  0.00           H  
HETATM   31  H6  UNL     1       2.270   1.949  -0.388  1.00  0.00           H  
HETATM   32  H7  UNL     1       1.159   1.600  -2.502  1.00  0.00           H  
HETATM   33  H8  UNL     1       2.380   0.435  -3.018  1.00  0.00           H  
HETATM   34  H9  UNL     1       0.961  -1.178  -2.374  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.162  -0.699  -1.896  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.846   1.416  -2.720  1.00  0.00           H  
HETATM   37  H12 UNL     1      -0.230   2.080  -1.092  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.886   0.882  -1.755  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.488   2.646  -1.552  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.506   1.999   0.756  1.00  0.00           H  
HETATM   41  H16 UNL     1      -3.909   1.806   1.799  1.00  0.00           H  
HETATM   42  H17 UNL     1      -3.723   3.085   0.586  1.00  0.00           H  
HETATM   43  H18 UNL     1      -5.312  -0.758  -0.605  1.00  0.00           H  
HETATM   44  H19 UNL     1      -4.215  -2.655  -0.448  1.00  0.00           H  
HETATM   45  H20 UNL     1      -2.460  -2.487  -0.864  1.00  0.00           H  
HETATM   46  H21 UNL     1      -2.974  -2.728   0.812  1.00  0.00           H  
HETATM   47  H22 UNL     1      -1.904   0.779   2.615  1.00  0.00           H  
HETATM   48  H23 UNL     1      -3.393  -0.149   2.389  1.00  0.00           H  
HETATM   49  H24 UNL     1      -1.881  -1.067   2.436  1.00  0.00           H  
HETATM   50  H25 UNL     1      -0.844  -1.604   0.200  1.00  0.00           H  
HETATM   51  H26 UNL     1      -0.113  -0.088   2.179  1.00  0.00           H  
HETATM   52  H27 UNL     1       0.408   1.058   0.833  1.00  0.00           H  
HETATM   53  H28 UNL     1       2.123  -0.663   1.653  1.00  0.00           H  
HETATM   54  H29 UNL     1       0.984  -1.930   1.170  1.00  0.00           H  
HETATM   55  H30 UNL     1       3.089  -2.556   0.011  1.00  0.00           H  
HETATM   56  H31 UNL     1       2.908  -2.284  -1.737  1.00  0.00           H  
HETATM   57  H32 UNL     1       1.509  -3.044  -0.807  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   24   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   24   34
CONECT    9   10   21   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   19   40
CONECT   13   14   41   42
CONECT   14   15   15   16
CONECT   16   17   17   43
CONECT   17   18   19
CONECT   18   44   45   46
CONECT   19   20   21
CONECT   20   47   48   49
CONECT   21   22   50
CONECT   22   23   51   52
CONECT   23   24   53   54
CONECT   24   25
CONECT   25   55   56   57
END

HMDB0254510
     RDKit          3D
metenolone acetate
 57 60  0  0  0  0  0  0  0  0999 V2000
    5.9051   -1.8344    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938   -0.7903   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7052    0.2379   -0.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451   -0.8766   -0.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    0.1043   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380   -0.3951   -2.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567    0.5395   -2.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877    1.1586   -1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368    1.0360   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875    2.3843   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808    2.1012    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083    0.9080    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700    0.7175    0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9621   -0.4575    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1975   -0.6374    0.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843   -1.3142   -0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544   -1.3130   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211   -2.2283   -1.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321   -0.3843    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589   -0.9041    1.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145   -0.0162    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053   -1.0978    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209   -0.4000    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207    0.6349   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234    1.7536    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8791   -1.8902   -0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3941   -2.8209    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784   -1.5524    1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986    0.9863   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200   -0.2334   -3.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579   -1.4473   -2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449    0.0616   -2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063    1.3259   -3.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    2.2702   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539    0.8062   -1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156    3.0527   -0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693    2.8064    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729    2.9646    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342    2.0125    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872    1.1097   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3390    0.5496    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9761    1.6284    0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5899   -1.9749   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631   -3.0247   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850   -1.7227   -2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176   -2.7358   -2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595    0.0079    2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8190   -1.6379    2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437   -1.3580    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494    0.5038    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017   -1.8051    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174   -1.6292   -0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999   -0.0115    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725   -1.2222    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470    1.8509    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191    2.7109    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812    1.4922    0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24  5  1  0
 24  8  1  0
 21  9  1  0
 19 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Metenolone acetic acid	Generator
2,3,15-Trimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-3-en-14-yl acetic acid	HMDB
Primobolan	HMDB
Primobolan S	HMDB
Methenolone acetate	HMDB
Methenolone acetate, (17beta)-isomer	HMDB

Chemical Formula

C₂₂H₃₂O₃

Average Molecular Weight

344.495

Monoisotopic Molecular Weight

344.23514489

IUPAC Name

2,3,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-3-en-14-yl acetate

Traditional Name

2,3,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-3-en-14-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CCC2C3CCC4CC(=O)C=C(C)C4(C)C3CCC12C

InChI Identifier

InChI=1S/C22H32O3/c1-13-11-16(24)12-15-5-6-17-18-7-8-20(25-14(2)23)21(18,3)10-9-19(17)22(13,15)4/h11,15,17-20H,5-10,12H2,1-4H3

InChI Key

PGAUJQOPTMSERF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
Androgen-skeleton
Androstane-skeleton
3-oxosteroid
3-oxo-delta-1-steroid
Oxosteroid
Delta-1-steroid
Cyclohexenone
Ketone
Carboxylic acid ester
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.01	ALOGPS
logP	4.09	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	98.13 m³·mol⁻¹	ChemAxon
Polarizability	40.19 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	214.05	30932474
DeepCCS	[M+Na]+	189.278	30932474
AllCCS	[M+H]+	187.8	32859911
AllCCS	[M+H-H2O]+	185.1	32859911
AllCCS	[M+NH4]+	190.2	32859911
AllCCS	[M+Na]+	190.9	32859911
AllCCS	[M-H]-	189.7	32859911
AllCCS	[M+Na-2H]-	190.2	32859911
AllCCS	[M+HCOO]-	190.9	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
metenolone acetate,1TMS,isomer #1	CC(=O)OC1CCC2C3CCC4C=C(O[Si](C)(C)C)C=C(C)C4(C)C3CCC12C	2776.8	Semi standard non polar	33892256
metenolone acetate,1TMS,isomer #1	CC(=O)OC1CCC2C3CCC4C=C(O[Si](C)(C)C)C=C(C)C4(C)C3CCC12C	2722.7	Standard non polar	33892256
metenolone acetate,1TMS,isomer #1	CC(=O)OC1CCC2C3CCC4C=C(O[Si](C)(C)C)C=C(C)C4(C)C3CCC12C	3221.8	Standard polar	33892256
metenolone acetate,1TBDMS,isomer #1	CC(=O)OC1CCC2C3CCC4C=C(O[Si](C)(C)C(C)(C)C)C=C(C)C4(C)C3CCC12C	3001.8	Semi standard non polar	33892256
metenolone acetate,1TBDMS,isomer #1	CC(=O)OC1CCC2C3CCC4C=C(O[Si](C)(C)C(C)(C)C)C=C(C)C4(C)C3CCC12C	2960.8	Standard non polar	33892256
metenolone acetate,1TBDMS,isomer #1	CC(=O)OC1CCC2C3CCC4C=C(O[Si](C)(C)C(C)(C)C)C=C(C)C4(C)C3CCC12C	3360.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Metenolone Acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-2394000000-b27b47266f20373fed73	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metenolone Acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metenolone Acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metenolone Acetate 10V, Negative-QTOF	splash10-0006-3009000000-0254594f047ae730423a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metenolone Acetate 20V, Negative-QTOF	splash10-0a4i-9002000000-6056ed95cebf4abe5a2d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metenolone Acetate 40V, Negative-QTOF	splash10-0a4l-9020000000-83db05ba449b76cd72e2	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3946

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Metenolone acetate

METLIN ID

Not Available

PubChem Compound

4088

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Metenolone Acetate (HMDB0254510)

MOL for HMDB0254510 (Metenolone Acetate)

3D MOL for HMDB0254510 (Metenolone Acetate)

3D SDF for HMDB0254510 (Metenolone Acetate)

3D-SDF for HMDB0254510 (Metenolone Acetate)

PDB for HMDB0254510 (Metenolone Acetate)

3D PDB for HMDB0254510 (Metenolone Acetate)

SMILES for HMDB0254510 (Metenolone Acetate)

INCHI for HMDB0254510 (Metenolone Acetate)

Structure for HMDB0254510 (Metenolone Acetate)

3D Structure for HMDB0254510 (Metenolone Acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra